ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7281020

c1cc(c(cc1C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)[N+](=O)[O-])N4CCOCC4

Chemical ID:

7281020

Name [?]:

2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbamoylmethyl 4-morpholino-3-nitro-benzoate

SMILES [?]:

c1cc(c(cc1C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)[N+](=O)[O-])N4CCOCC4

InChi [?]:

InChI=1/C21H21N3O8/c25-20(22-15-2-4-18-19(12-15)31-10-9-30-18)13-32-21(26)14-1-3-16(17(11-14)24(27)28)23-5-7-29-8-6-23/h1-4,11-12H,5-10,13H2,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,15,2,16,28,32,29,31,22,21,5,19,10,6,14,3,4,17,18,11,7,13,27,24,12,8,25,26,30,23,20,9/E:(5,6)(7,8)(27,28)/CRV:24.5/rA:32nCCCCCCCOOCCONCCCCCCOCCON+OO-NCCOCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s4;d24;s24;s3;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₈
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	3.54744
Area:	659.492
Solvation:	-12.9399
Coulombic:	-79.5299

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	443.407
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	1.89
LogP (Chemaxon):	1.87

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value